1-(4-fluorophenyl)-3-(3-methylphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 235582
• Molecular Formular: C17H13FN2O2
• Molecular Mass: 296.2957232
• Monoisotopic Mass: 296.09610589
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C17H13FN2O2/c1-11-3-2-4-12(9-11)16-15(17(21)22)10-20(19-16)14-7-5-13(18)6-8-14/h2-10H,1H3,(H,21,22)
• InChIKey: ZQVPGGFOHOFXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(3-methylphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)-3-(3-methylphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06357819
• PubChem SID: 164291492
• PubChem CID: 2512397

CALCULATED PROPERTIES

• Acid pKa: 3.3610997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2769666
• LogD (pH = 7.4): 0.99240404
• Log P: 4.405846
• Molar Refractivity: 81.6977 cm^3
• Polarizability: 32.09684 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 4.226

Product Information

• Purity: 95%